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BioLiP

PDB CCD ID: FQ9
Number of entries in BioLiP: 1
Chemical formula: C10 H10 O3
InChI: InChI=1S/C10H10O3/c1-7-12-6-9-4-8(5-11)2-3-10(9)13-7/h2-5,7H,6H2,1H3/t7-/m0/s1
InChIKey: OUSHWSCHEPRJRW-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1OCc2cc(ccc2O1)C=O
OpenEye OEToolkits 2.0.7CC1OCc2cc(ccc2O1)C=O
CACTVS 3.385C[CH]1OCc2cc(C=O)ccc2O1
CACTVS 3.385C[C@H]1OCc2cc(C=O)ccc2O1
Name:(2S)-2-methyl-4H-1,3-benzodioxine-6-carbaldehyde;
(2S)-2-methyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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